N-{2-[3-(pyridin-3-yl)-1,2,4-oxadiazol-5-yl]ethyl}-2,8-diazaspiro[4.5]decane-3-carboxamide

• ChemBase编号: 581387
• 分子式: C18H24N6O2
• 平均质量: 356.42216
• 单一同位素质量: 356.19607404
• SMILES: n1c(noc1CCNC(=O)C1NCC2(C1)CCNCC2)c1cnccc1
• Canonical SMILES: O=C(C1NCC2(C1)CCNCC2)NCCc1onc(n1)c1cccnc1
• InChI: InChI=1S/C18H24N6O2/c25-17(14-10-18(12-22-14)4-8-19-9-5-18)21-7-3-15-23-16(24-26-15)13-2-1-6-20-11-13/h1-2,6,11,14,19,22H,3-5,7-10,12H2,(H,21,25)
• InChIKey: QGKGZALTCDVVDO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{2-[3-(pyridin-3-yl)-1,2,4-oxadiazol-5-yl]ethyl}-2,8-diazaspiro[4.5]decane-3-carboxamide
• IUPAC传统名: N-{2-[3-(pyridin-3-yl)-1,2,4-oxadiazol-5-yl]ethyl}-2,8-diazaspiro[4.5]decane-3-carboxamide
• 别名: N-{2-[3-(3-pyridinyl)-1,2,4-oxadiazol-5-yl]ethyl}-2,8-diazaspiro[4.5]decane-3-carboxamide

理论计算性质

JChem

• Acid pKa: 14.999623
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): -6.72691
• LogD (pH = 7.4): -5.2454057
• Log P: -0.040308993
• 摩尔折射率: 107.3924 cm^3
• 极化性: 37.89432 Å^3
• 极化表面积: 104.97 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 3
• Log P: -0.07
• LOG S: -3.05
• 极化表面积: 104.97 Å^2
• 可自由旋转的化学键: 5